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Title: A suite-level review of the neutron single-crystal diffraction instruments at Oak Ridge National Laboratory

Abstract

The nascent suite of single-crystal neutron diffractometers at the Oak Ridge National Laboratory has no equal at any other neutron scattering facility worldwide and offers the potential to re-assert single-crystal diffraction using neutrons as a significant tool to study nuclear and magnetic structures of small unit cell crystals, nuclear structures of macromolecules, and diffuse scattering. Signature applications and features of single-crystal neutron diffraction are high resolution nuclear structure analysis, magnetic structure and spin density determinations, contrast variation (particularly D2O/H2O) for nuclear structural studies, lack of radiation damage when using crystals of biological molecules such as proteins, and the fidelity to measure nuclear and magnetic diffuse scattering with elastic discrimination.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); North Carolina State Univ., Raleigh, NC (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1509587
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Review of Scientific Instruments
Additional Journal Information:
Journal Volume: 89; Journal Issue: 9; Journal ID: ISSN 0034-6748
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
47 OTHER INSTRUMENTATION

Citation Formats

Coates, Leighton, Cao, H. B., Chakoumakos, Bryan C., Frontzek, Matthias D., Hoffmann, Christina, Kovalevsky, Andrii Y., Liu, Yaohua, Meilleur, Flora, dos Santos, Antonio M., Myles, Dean A. A., Wang, X. P., and Ye, Feng. A suite-level review of the neutron single-crystal diffraction instruments at Oak Ridge National Laboratory. United States: N. p., 2018. Web. doi:10.1063/1.5030896.
Coates, Leighton, Cao, H. B., Chakoumakos, Bryan C., Frontzek, Matthias D., Hoffmann, Christina, Kovalevsky, Andrii Y., Liu, Yaohua, Meilleur, Flora, dos Santos, Antonio M., Myles, Dean A. A., Wang, X. P., & Ye, Feng. A suite-level review of the neutron single-crystal diffraction instruments at Oak Ridge National Laboratory. United States. doi:10.1063/1.5030896.
Coates, Leighton, Cao, H. B., Chakoumakos, Bryan C., Frontzek, Matthias D., Hoffmann, Christina, Kovalevsky, Andrii Y., Liu, Yaohua, Meilleur, Flora, dos Santos, Antonio M., Myles, Dean A. A., Wang, X. P., and Ye, Feng. Mon . "A suite-level review of the neutron single-crystal diffraction instruments at Oak Ridge National Laboratory". United States. doi:10.1063/1.5030896. https://www.osti.gov/servlets/purl/1509587.
@article{osti_1509587,
title = {A suite-level review of the neutron single-crystal diffraction instruments at Oak Ridge National Laboratory},
author = {Coates, Leighton and Cao, H. B. and Chakoumakos, Bryan C. and Frontzek, Matthias D. and Hoffmann, Christina and Kovalevsky, Andrii Y. and Liu, Yaohua and Meilleur, Flora and dos Santos, Antonio M. and Myles, Dean A. A. and Wang, X. P. and Ye, Feng},
abstractNote = {The nascent suite of single-crystal neutron diffractometers at the Oak Ridge National Laboratory has no equal at any other neutron scattering facility worldwide and offers the potential to re-assert single-crystal diffraction using neutrons as a significant tool to study nuclear and magnetic structures of small unit cell crystals, nuclear structures of macromolecules, and diffuse scattering. Signature applications and features of single-crystal neutron diffraction are high resolution nuclear structure analysis, magnetic structure and spin density determinations, contrast variation (particularly D2O/H2O) for nuclear structural studies, lack of radiation damage when using crystals of biological molecules such as proteins, and the fidelity to measure nuclear and magnetic diffuse scattering with elastic discrimination.},
doi = {10.1063/1.5030896},
journal = {Review of Scientific Instruments},
number = 9,
volume = 89,
place = {United States},
year = {2018},
month = {9}
}

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Cited by: 4 works
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Works referenced in this record:

CrystalPlan : an experiment-planning tool for crystallography
journal, March 2011

  • Zikovsky, Janik; Peterson, Peter F.; Wang, Xiaoping P.
  • Journal of Applied Crystallography, Vol. 44, Issue 2
  • DOI: 10.1107/s0021889811007102

IMAGINE: neutrons reveal enzyme chemistry
journal, July 2018

  • Schröder, Gabriela C.; O'Dell, William B.; Myles, Dean A. A.
  • Acta Crystallographica Section D Structural Biology, Vol. 74, Issue 8
  • DOI: 10.1107/s2059798318001626

Emergence of long-range order in sheets of magnetic dimers
journal, September 2014

  • Haravifard, S.; Banerjee, A.; van Wezel, J.
  • Proceedings of the National Academy of Sciences, Vol. 111, Issue 40
  • DOI: 10.1073/pnas.1413318111

Implementation of cross correlation for energy discrimination on the time-of-flight spectrometer CORELLI
journal, March 2018


Molecular Mechanism of Enzymatic Chlorite Detoxification: Insights from Structural and Kinetic Studies
journal, October 2017


Neutron diffraction from aligned stacks of lipid bilayers using the WAND instrument
journal, February 2018

  • Marquardt, Drew; Frontzek, Matthias D.; Zhao, Yu
  • Journal of Applied Crystallography, Vol. 51, Issue 2
  • DOI: 10.1107/s1600576718001243

Wide-angle diamond cell for neutron scattering
journal, September 2017


Neutron crystallographic studies of T4 lysozyme at cryogenic temperature: Neutron Crystallographic Studies of T4 Lysozyme
journal, September 2017

  • Li, Le; Shukla, Shantanu; Meilleur, Flora
  • Protein Science, Vol. 26, Issue 10
  • DOI: 10.1002/pro.3231

A mechanical correlation chopper for thermal neutron spectroscopy
journal, July 1968


Corelli: Efficient single crystal diffraction with elastic discrimination
journal, October 2008


Cryogenic neutron protein crystallography: routine methods and potential benefits
journal, June 2014

  • Coates, Leighton; Tomanicek, Stephen; Schrader, Tobias E.
  • Journal of Applied Crystallography, Vol. 47, Issue 4
  • DOI: 10.1107/s1600576714010772

The statistical chopper for neutron time-of-flight spectroscopy
journal, April 1970


Four-circle single-crystal neutron diffractometer at the High Flux Isotope Reactor
journal, May 2011

  • Chakoumakos, Bryan C.; Cao, Huibo; Ye, Feng
  • Journal of Applied Crystallography, Vol. 44, Issue 3
  • DOI: 10.1107/S0021889811012301

Slow neutron time-of-flight spectrometry with a pseudo-random input signal
journal, November 1969


Expanding Lorentz and spectrum corrections to large volumes of reciprocal space for single-crystal time-of-flight neutron diffraction
journal, March 2016

  • Michels-Clark, Tara M.; Savici, Andrei T.; Lynch, Vickie E.
  • Journal of Applied Crystallography, Vol. 49, Issue 2
  • DOI: 10.1107/s1600576716001369

Protein structures by spallation neutron crystallography
journal, April 2008

  • Langan, Paul; Fisher, Zoë; Kovalevsky, Andrii
  • Journal of Synchrotron Radiation, Vol. 15, Issue 3
  • DOI: 10.1107/s0909049508000824

Integration of neutron time-of-flight single-crystal Bragg peaks in reciprocal space
journal, May 2014

  • Schultz, Arthur J.; Jørgensen, Mads Ry Vogel; Wang, Xiaoping
  • Journal of Applied Crystallography, Vol. 47, Issue 3
  • DOI: 10.1107/s1600576714006372

Substrate Binding Induces Conformational Changes in a Class A β-lactamase That Prime It for Catalysis
journal, January 2018

  • Langan, Patricia S.; Vandavasi, Venu Gopal; Cooper, Sarah J.
  • ACS Catalysis, Vol. 8, Issue 3
  • DOI: 10.1021/acscatal.7b04114

Ewald: an extended wide-angle Laue diffractometer for the second target station of the Spallation Neutron Source
journal, July 2017


Neutron diffraction analysis of Pseudomonas aeruginosa peptidyl-tRNA hydrolase 1
journal, February 2016

  • McFeeters, Hana; Vandavasi, Venu Gopal; Weiss, Kevin L.
  • Acta Crystallographica Section F Structural Biology Communications, Vol. 72, Issue 3
  • DOI: 10.1107/s2053230x16001813

The IMAGINE instrument: first neutron protein structure and new capabilities for neutron macromolecular crystallography
journal, September 2013

  • Meilleur, Flora; Munshi, Parthapratim; Robertson, Lee
  • Acta Crystallographica Section D Biological Crystallography, Vol. 69, Issue 10
  • DOI: 10.1107/s0907444913019604

Preliminary neutron diffraction analysis of challenging human manganese superoxide dismutase crystals
journal, March 2017

  • Azadmanesh, Jahaun; Trickel, Scott R.; Weiss, Kevin L.
  • Acta Crystallographica Section F Structural Biology Communications, Vol. 73, Issue 4
  • DOI: 10.1107/s2053230x17003508

The Macromolecular Neutron Diffractometer MaNDi at the Spallation Neutron Source
journal, July 2015

  • Coates, Leighton; Cuneo, Matthew J.; Frost, Matthew J.
  • Journal of Applied Crystallography, Vol. 48, Issue 4
  • DOI: 10.1107/s1600576715011243

Single Crystal Diffuse Neutron Scattering
journal, January 2018

  • Welberry, Richard; Whitfield, Ross
  • Quantum Beam Science, Vol. 2, Issue 1
  • DOI: 10.3390/qubs2010002

Magnetic structures and excitations in a multiferroic Y-type hexaferrite BaSrCo 2 Fe 11 AlO 22
journal, November 2016


Neutron Diffraction Studies of a Four-Coordinated Hydride in Near Square-Planar Geometry
journal, September 2014

  • Liao, Jian-Hong; Dhayal, Rajendra Singh; Wang, Xiaoping
  • Inorganic Chemistry, Vol. 53, Issue 20
  • DOI: 10.1021/ic501747e

The Wide Angle Neutron Diffractometer squared (WAND2) - Possibilities and future
journal, December 2018


Neutron macromolecular crystallography
journal, June 2009


    Works referencing / citing this record:

    Narrow Emission from Rb 3 Sb 2 I 9 Nanoparticles
    journal, November 2019

    • Johnston, Andrew; Dinic, Filip; Todorović, Petar
    • Advanced Optical Materials, Vol. 8, Issue 1
    • DOI: 10.1002/adom.201901606

    BraggNet: integrating Bragg peaks using neural networks
    journal, July 2019

    • Sullivan, Brendan; Archibald, Rick; Azadmanesh, Jahaun
    • Journal of Applied Crystallography, Vol. 52, Issue 4
    • DOI: 10.1107/s1600576719008665

    Crystallization of a potassium ion channel and X-ray and neutron data collection
    journal, May 2019

    • Langan, Patricia S.; Vandavasi, Venu Gopal; Sullivan, Brendan
    • Acta Crystallographica Section F Structural Biology Communications, Vol. 75, Issue 6
    • DOI: 10.1107/s2053230x19006630